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arXiv · 1409.4834

Atomic correlation energies and the generalized gradient approximation

Kieron Burke·Antonio Cancio·Tim Gould·Stefano Pittalis
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Abstract

Careful extrapolation of atomic correlation energies suggests that $E_c$ tends to $-AZ\log{Z} + BZ$ as $Z$ tends to infinity, where $Z$ is the atomic number, $A$ is known, and $B$ is about 38 milliHartrees. The coefficients roughly agree with those of the high-density limit of the real-space construction of the generalized gradient approximation. An asymptotic coefficient, missed by previous derivations, is included in a revised approximation. The exchange is also corrected, reducing atomic errors considerably.

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Kieron Burke, Antonio Cancio, Tim Gould, Stefano Pittalis. 2014-09-16. Atomic correlation energies and the generalized gradient approximation. https://arxiv.org/abs/1409.4834

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